3,5-difluoro-17,17-dimethyl-22,23-diazapentacyclo[16.3.1.12,6.17,11.112,16]pentacosa-1(22),2,4,6(25),7,9,11(24),12(23),13,15,18,20-dodecaene

C25H18F2N2 — CID 59646033

IUPAC3,5-difluoro-17,17-dimethyl-22,23-diazapentacyclo[16.3.1.12,6.17,11.112,16]pentacosa-1(22),2,4,6(25),7,9,11(24),12(23),13,15,18,20-dodecaene
SMILESCC1(C)c2cccc(n2)-c2cccc(c2)-c2cc(c(F)cc2F)-c2cccc1n2
InChIInChI=1S/C25H18F2N2/c1-25(2)23-10-4-8-21(28-23)16-7-3-6-15(12-16)17-13-18(20(27)14-19(17)26)22-9-5-11-24(25)29-22/h3-14H,1-2H3
InChIKeyFSWXWHTXYNNDHL-UHFFFAOYSA-N
MW384.43 g/mol
LogP6.40
Rot. Bonds

About 3,5-difluoro-17,17-dimethyl-22,23-diazapentacyclo[16.3.1.12,6.17,11.112,16]pentacosa-1(22),2,4,6(25),7,9,11(24),12(23),13,15,18,20-dodecaene

3,5-difluoro-17,17-dimethyl-22,23-diazapentacyclo[16.3.1.12,6.17,11.112,16]pentacosa-1(22),2,4,6(25),7,9,11(24),12(23),13,15,18,20-dodecaene (PubChem CID 59646033) has the molecular formula C25H18F2N2 and a molecular weight of 384.43 g/mol. Its IUPAC name is 3,5-difluoro-17,17-dimethyl-22,23-diazapentacyclo[16.3.1.12,6.17,11.112,16]pentacosa-1(22),2,4,6(25),7,9,11(24),12(23),13,15,18,20-dodecaene.

Molecular Properties

Compound Name3,5-difluoro-17,17-dimethyl-22,23-diazapentacyclo[16.3.1.12,6.17,11.112,16]pentacosa-1(22),2,4,6(25),7,9,11(24),12(23),13,15,18,20-dodecaene
PubChem CID59646033
Molecular FormulaC25H18F2N2
Molecular Weight384.43 g/mol
Exact Mass384.14
IUPAC Name3,5-difluoro-17,17-dimethyl-22,23-diazapentacyclo[16.3.1.12,6.17,11.112,16]pentacosa-1(22),2,4,6(25),7,9,11(24),12(23),13,15,18,20-dodecaene
SMILESCC1(C)c2cccc(n2)-c2cccc(c2)-c2cc(c(F)cc2F)-c2cccc1n2
InChIInChI=1S/C25H18F2N2/c1-25(2)23-10-4-8-21(28-23)16-7-3-6-15(12-16)17-13-18(20(27)14-19(17)26)22-9-5-11-24(25)29-22/h3-14H,1-2H3
InChIKeyFSWXWHTXYNNDHL-UHFFFAOYSA-N
XLogP6.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.43
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,5-difluoro-17,17-dimethyl-22,23-diazapentacyclo[16.3.1.12,6.17,11.112,16]pentacosa-1(22),2,4,6(25),7,9,11(24),12(23),13,15,18,20-dodecaene with MolForge

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Related Compounds

3,5,9,11-tetrafluoro-7,7,13,13,19,19-hexamethyl-24,25-diazapentacyclo[18.3.1.12,6.18,12.114,18]heptacosa-1(24),2(27),3,5,8,10,12(26),14,16,18(25),20,22-dodecaene
CID 59646045
7,7,7',7'-tetramethyl-18,18'-spirobi[23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaene]
CID 58756119
4,10-dimethoxy-7,7,18,18-tetramethyl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaene
CID 59342039
6,6,16,16-tetramethyl-3,13-diphenyl-3,4,13,14,21,23-hexazapentacyclo[15.3.1.12,5.17,11.112,15]tetracosa-1(21),2(24),4,7,9,11(23),12(22),14,17,19-decaene
CID 59156356
2-[3-(9,9-dimethylfluoren-3-yl)phenyl]-5,5-dimethylindeno[1,2-b]pyridine
CID 66594001
2-(9,9-dimethylfluoren-2-yl)-6-[7-[7-[6-(9,9-dimethylfluoren-2-yl)-2-pyridinyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyridine
CID 58881225
2-bromo-6-[3-(6-bromo-2-pyridinyl)phenyl]pyridine
CID 132991958
2-(3,4-difluorophenyl)-6-methylpyridine
CID 67475001
2,4,6-tris[3,5-bis(6-methyl-2-pyridinyl)phenyl]-1,3,5-triazine
CID 129265668
3,5,9,11-tetrafluoro-18,18-dimethyl-4-(trifluoromethylperoxysulfanyl)-10-(trifluoromethylsulfonyl)-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2(26),3,5,8,10,12(25),13(24),14,16,19,21-dodecaen-7-one
CID 59342049
2-[3,5-bis[6-(3-pyridin-2-ylphenyl)-2-pyridinyl]phenyl]-6-(3-pyridin-2-ylphenyl)pyridine
CID 102128660
CID 59399068
CID 59399068

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-17,17-dimethyl-22,23-diazapentacyclo[16.3.1.12,6.17,11.112,16]pentacosa-1(22),2,4,6(25),7,9,11(24),12(23),13,15,18,20-dodecaene?
The IUPAC name of 3,5-difluoro-17,17-dimethyl-22,23-diazapentacyclo[16.3.1.12,6.17,11.112,16]pentacosa-1(22),2,4,6(25),7,9,11(24),12(23),13,15,18,20-dodecaene (CID 59646033) is 3,5-difluoro-17,17-dimethyl-22,23-diazapentacyclo[16.3.1.12,6.17,11.112,16]pentacosa-1(22),2,4,6(25),7,9,11(24),12(23),13,15,18,20-dodecaene.
What is the SMILES notation for 3,5-difluoro-17,17-dimethyl-22,23-diazapentacyclo[16.3.1.12,6.17,11.112,16]pentacosa-1(22),2,4,6(25),7,9,11(24),12(23),13,15,18,20-dodecaene?
The canonical SMILES for 3,5-difluoro-17,17-dimethyl-22,23-diazapentacyclo[16.3.1.12,6.17,11.112,16]pentacosa-1(22),2,4,6(25),7,9,11(24),12(23),13,15,18,20-dodecaene is CC1(C)c2cccc(n2)-c2cccc(c2)-c2cc(c(F)cc2F)-c2cccc1n2.
What is the InChIKey of 3,5-difluoro-17,17-dimethyl-22,23-diazapentacyclo[16.3.1.12,6.17,11.112,16]pentacosa-1(22),2,4,6(25),7,9,11(24),12(23),13,15,18,20-dodecaene?
The InChIKey is FSWXWHTXYNNDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2/c1-25(2)23-10-4-8-21(28-23)16-7-3-6-15(12-16)17-13-18(20(27)14-19(17)26)22-9-5-11-24(25)29-22/h3-14H,1-2H3.
What are the key properties of 3,5-difluoro-17,17-dimethyl-22,23-diazapentacyclo[16.3.1.12,6.17,11.112,16]pentacosa-1(22),2,4,6(25),7,9,11(24),12(23),13,15,18,20-dodecaene?
3,5-difluoro-17,17-dimethyl-22,23-diazapentacyclo[16.3.1.12,6.17,11.112,16]pentacosa-1(22),2,4,6(25),7,9,11(24),12(23),13,15,18,20-dodecaene has a molecular weight of 384.43 g/mol, XLogP of 6.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-17,17-dimethyl-22,23-diazapentacyclo[16.3.1.12,6.17,11.112,16]pentacosa-1(22),2,4,6(25),7,9,11(24),12(23),13,15,18,20-dodecaene is sourced from PubChem (CID 59646033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).